GENERAL INFO

Title: /3i-xphos/3i-xphos-16-t2-h2o 3i-xphos-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1119
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 O7 2.202223
Pd1 C12 2.037844
Pd1 O2 1.990309
Pd1 P31 2.425677
O2 H3 0.976814
O4 H5 1.000055
O4 H6 0.975739
O7 B9 1.409201
O7 H8 0.988878
B9 O11 1.345321
B9 O10 1.381856
O10 H29 0.973827
O11 H30 1.006345
C12 C14 1.431146
C12 C13 1.394592
C13 C17 1.427492
C13 H24 1.100032
C14 C15 1.388247
C14 H22 1.102073
C15 C16 1.424067
C15 H23 1.102278
C16 C17 1.442426
C16 C21 1.425833
C17 C18 1.427633
C18 C19 1.387142
C18 H27 1.100869
C19 H28 1.100946
C19 C20 1.421984
C20 C21 1.387288
C20 H25 1.100713
C21 H26 1.101675
P31 C66 1.856491
P31 C32 1.877513
P31 C49 1.884171
C32 H45 1.115382
C32 C46 1.545238
C32 C33 1.545734
C33 H43 1.107628
C33 H44 1.111348
C33 C34 1.534154
C34 H35 1.110408
C34 H36 1.114795
C34 C37 1.532722
C37 C40 1.532142
C37 H38 1.110479
C37 H39 1.112219
C40 H41 1.114180
C40 H42 1.110569
C40 C46 1.535014
C46 H48 1.108389
C46 H47 1.111231
C49 H62 1.112104
C49 C63 1.538107
C49 C50 1.535562
C50 C51 1.538830
C50 H61 1.113506
C50 H60 1.108100
C51 C54 1.534084
C51 H52 1.110364
C51 H53 1.112760
C54 H55 1.110248
C54 H56 1.113628
C54 C57 1.533723
C57 H58 1.113014
C57 H59 1.109919
C57 C63 1.533585
C63 H65 1.106143
C63 H64 1.112334
C66 C67 1.414825
C66 C75 1.419441
C67 C68 1.399749
C67 H74 1.099085
C68 C70 1.402138
C68 H69 1.100414
C70 C72 1.399324
C70 H71 1.100431
C72 C75 1.414750
C72 H73 1.100321
C75 C76 1.500752
C76 C77 1.427158
C76 C103 1.422394
C77 C78 1.528115
C77 C88 1.405473
C78 C84 1.534785
C78 C79 1.541286
C78 H83 1.110951
C79 H80 1.109994
C79 H82 1.105847
C79 H81 1.109218
C84 H87 1.107760
C84 H85 1.110090
C84 H86 1.106877
C88 C90 1.406117
C88 H89 1.099501
C90 C91 1.405733
C90 C93 1.522205
C91 H92 1.098720
C91 C103 1.412831
C93 C95 1.541040
C93 C99 1.533243
C93 H94 1.112395
C95 H96 1.109420
C95 H98 1.110026
C95 H97 1.108170
C99 H102 1.108387
C99 H100 1.110205
C99 H101 1.108751
C103 C104 1.528900
C104 C110 1.537223
C104 C106 1.540303
C104 H105 1.110255
C106 H108 1.106703
C106 H109 1.109459
C106 H107 1.109745
C110 H111 1.107334
C110 H112 1.108848
C110 H113 1.108643

Solvation input

CPCM Dielectric -0.01856371Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2539.28130677 Eh
Nuclear Repulsion 8532.92392201 Eh
Electronic Energy -11072.20522878 Eh
One Electron Energy -20526.30842336 Eh
Two Electron Energy 9454.10319458 Eh
Potential Energy -4990.06030626 Eh
Kinetic Energy 2450.77899949 Eh
Virial Ratio 2.03611191
MP2 Energy -2543.5228439 Eh
Dispersion correction -0.108006750 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.43818 -29.25436 2.18382
y -48.11844 47.19484 -0.92360
z 75.36630 -73.38033 1.98597
μ [Debye] 7.86159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.28130677 Eh
CPCM Dielectric -0.01856371 Eh
Nuclear Repulsion 8532.92392201 Eh
MP2 Energy -2543.5228439 Eh
Dispersion correction -0.108006750 Eh

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